mlip_arena/tasks/diatomics/gpaw/HH_FM/traj.extxyz

2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.23154558246954 free_energy=-2.23154558246954 dipole="-1.3790593416084833e-15 -1.0481370569164758e-06 -2.0935269853040407e-06" magmom=1.9999999999999996 pbc="T T T"
H        1.86000000       3.72000000       3.72000000       1.00000000       0.26260439
H        5.58000000       3.72000000       3.72000000       1.00000000       0.26260439
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2305320497684686 free_energy=-2.2305320497684686 dipole="-1.8735454983868117e-15 -1.0432677197339197e-06 -2.083230259945511e-06" magmom=1.9999999999286182 pbc="T T T"
H        1.97160000       3.72000000       3.72000000       0.26260439       0.26266254
H        5.46840000       3.72000000       3.72000000       0.26260439       0.26266254
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2249189272648895 free_energy=-2.2249189272648895 dipole="-1.6250099401124963e-15 -1.0320792100787304e-06 -2.060341280861927e-06" magmom=1.9999996282284678 pbc="T T T"
H        2.08320000       3.72000000       3.72000000       0.26266254       0.26282190
H        5.35680000       3.72000000       3.72000000       0.26266254       0.26282190
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2188945552385375 free_energy=-2.2188945552385375 dipole="-8.400309713110713e-17 -9.98088533163942e-07 -1.9919960235885153e-06" magmom=2.0000000006567875 pbc="T T T"
H        2.19480000       3.72000000       3.72000000       0.26282190       0.26311946
H        5.24520000       3.72000000       3.72000000       0.26282190       0.26311946